CID 16078257

Ind(8)-c(o)c4man

Structural Information

Molecular Formula
C47H65N5O11
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)OC(=O)CCCCO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CC6=CN=CC=C6
InChI
InChI=1S/C47H65N5O11/c1-47(2,3)50-45(60)36-28-51(26-31-14-11-18-48-25-31)19-20-52(36)27-34(54)23-33(22-30-12-5-4-6-13-30)44(59)49-40-35-16-8-7-15-32(35)24-37(40)62-39(55)17-9-10-21-61-46-43(58)42(57)41(56)38(29-53)63-46/h4-8,11-16,18,25,33-34,36-38,40-43,46,53-54,56-58H,9-10,17,19-24,26-29H2,1-3H3,(H,49,59)(H,50,60)/t33-,34+,36+,37-,38-,40+,41-,42+,43+,46+/m1/s1
InChIKey
ADUVWYKGECOSRY-NYIYYWOLSA-N
Compound name
[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

875.4681 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.47538 280.9
[M+Na]+ 898.45732 284.5
[M-H]- 874.46082 277.7
[M+NH4]+ 893.50192 281.9
[M+K]+ 914.43126 276.8
[M+H-H2O]+ 858.46536 260.1
[M+HCOO]- 920.46630 282.6
[M+CH3COO]- 934.48195 285.4
[M+Na-2H]- 896.44277 297.8
[M]+ 875.46755 302.8
[M]- 875.46865 302.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.